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DOE OSTI2022

Automated and efficient local adaptive regression for principal component-based reduced-order modeling of turbulent reacting flows

Principal Component Analysis can be used to reduce the cost of Computational Fluid Dynamics simulations of turbulent reacting flows by reducing the dimensionality of the transported variables through projection of the thermochemical state onto a lower-dimensional manifold. However, because of the nonlinearity of the principal component source terms, nonlinear regression techniques must be utilized for the source terms in terms of the principal components. Unfortunately, widely available and utilized nonlinear regression techniques can have prohibitive computational requirements and/or accuracy that is highly dependent on user experience in ad hoc tuning of model architecture and hyperparameters. Here, in this work, a new nonlinear regression approach is proposed that is both computationally efficient and automated so does not require any user input. The approach is evaluated through a priori prediction of principal component source terms using data from a Direct Numerical Simulation of a turbulent nonpremixed n-heptane/air jet flame. In particular, the proposed framework consists of local regressions whose complexity is adapted according to the local nonlinearity of the data: local linear regression when accurate enough and local Artificial Neural Networks when nonlinear regression is required. The number of local clusters for local regression is determined automatically using the Davies-Bouldin index. In addition, Bayesian optimization is utilized for model training (i.e., to select the best architectures and hyperparameters of the nonlinear regressions in an unsupervised fashion), eliminating ad hoc hand-tuning and/or expensive grid searches. Overall, compared to a single, global neural network, the new local adaptive regression approach is shown to have comparable accuracy but 69% less training time due to the utilization of local linear regression and faster training of local neural networks.

42 ENGINEERING↗

DOE OSTI2023

Confidentiality-preserving machine learning algorithms for soft-failure detection in optical communication networks

Automated fault management is at the forefront of next-generation optical communication networks. The increase in complexity of modern networks has triggered the need for programmable and software-driven architectures to support the operation of agile and self-managed systems. In these scenarios, the European Telecommunications Standards Institute zero-touch network and service management approach is imperative. The need for machine learning algorithms to process the large volume of telemetry data brings safety concerns as distributed cloud-computing solutions become the preferred approach for deploying reliable communication network automation. This paper’s contribution is twofold. First, we propose a simple yet effective method to guarantee the confidentiality of the telemetry data based on feature scrambling. The method allows the operation of third-party computational services without direct access to the full content of the collected data. Additionally, the effectiveness of four unsupervised machine learning algorithms for soft-failure detection is evaluated when applied to the scrambled telemetry data. The methods are based on factor analysis, principal component analysis, nonlinear principal component analysis, and singular value decomposition. Most dimensionality reduction algorithms have the common property that they can maintain similar levels of fault classification performance while hiding the data structure from unauthorized access. Evaluations of the proposed algorithms demonstrate this capability.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

System and method for automated extraction of high resolution structural dynamics from video

A method for extracting vibrational modes of a structure includes: receiving a plurality of video frames, each of the video frames including a plurality of pixels; decomposing each of the video frames on a plurality of spatial scales in accordance with complex steerable pyramid filters to obtain a filter response for each of the spatial scales; computing a plurality of local phases of the pixels of each frame; removing a temporal mean from each frame to obtain a plurality of factored vibration motion functions; performing principal component analysis on the factored vibration motion functions to obtain principal components; blind source separating the principal components to compute a plurality of modal coordinates; computing frequency and damping ratios in accordance with the modal coordinates; and outputting the computed frequency and damping ratios.

42 ENGINEERING↗

DOE OSTI2022

Unsupervised Machine Learning for Exploratory Data Analysis of Exoplanet Transmission Spectra

Abstract Transit spectroscopy is a powerful tool for decoding the chemical compositions of the atmospheres of extrasolar planets. In this paper, we focus on unsupervised techniques for analyzing spectral data from transiting exoplanets. After cleaning and validating the data, we demonstrate methods for: (i) initial exploratory data analysis, based on summary statistics (estimates of location and variability); (ii) exploring and quantifying the existing correlations in the data; (iii) preprocessing and linearly transforming the data to its principal components; (iv) dimensionality reduction and manifold learning; (v) clustering and anomaly detection; and (vi) visualization and interpretation of the data. To illustrate the proposed unsupervised methodology, we use a well-known public benchmark data set of synthetic transit spectra. We show that there is a high degree of correlation in the spectral data, which calls for appropriate low-dimensional representations. We explore a number of different techniques for such dimensionality reduction and identify several suitable options in terms of summary statistics, principal components, etc. We uncover interesting structures in the principal component basis, namely well-defined branches corresponding to different chemical regimes of the underlying atmospheres. We demonstrate that those branches can be successfully recovered with a K-means clustering algorithm in a fully unsupervised fashion. We advocate for lower-dimensional representations of the spectroscopic data in terms of the main principal components, in order to reveal the existing structure in the data and quickly characterize the chemical class of a planet.

Matchev, Konstantin T. (ORCID:0000000341829096)↗

DOE OSTI2022

Variational encoder geostatistical analysis (VEGAS) with an application to large scale riverine bathymetry

Estimation of riverbed profiles, also known as bathymetry, plays a vital role in many applications, such as safe and efficient inland navigation, prediction of bank erosion, land subsidence, and flood risk management. The high cost and complex logistics of direct bathymetry surveys, i.e, depth imaging, have encouraged the use of indirect measurements such as surface flow velocities. However, estimating high-resolution bathymetry from indirect measurements is an inverse problem that can be computationally challenging. Here, we propose a reduced-order model (ROM) based approach that utilizes a variational autoencoder (VAE), a type of deep neural network with a narrow layer in the middle, to compress bathymetry and flow velocity information and accelerate bathymetry inverse problems from flow velocity measurements. In our application, the shallow-water equations (SWE) with appropriate boundary conditions (BCs), e.g., the discharge and/or the free surface elevation, constitute the forward problem, to predict flow velocity. Then, ROMs of the SWEs are constructed on a nonlinear manifold of low dimensionality through a variational encoder and the bathymetry inversion problem is derived on the low-dimensional latent space in a Hierarchical Bayesian setting. Further, the reformulation allows variational inference with a small number (e.g., $\mathscr{O}$ (100) of ROM runs and efficient uncertainty quantification. We have tested our inversion approach on a one-mile reach of the Savannah River, GA, USA. Once the neural network is trained (offline stage), the proposed technique can perform the inversion operation orders of magnitude faster than traditional inversion methods that are commonly based on linear projections, such as principal component analysis (PCA), or the principal component geostatistical approach (PCGA). Furthermore, tests show that the algorithm can estimate the bathymetry with good accuracy even with sparse flow velocity measurements.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Real-time observation of toroidal current redistributions induced by three-dimensional MHD phenomena triggering vertical displacement events in tokamak plasmas

Three-dimensional MHD instabilities, including edge-localized modes (ELMs) and internal reconnection events (IREs), have been observed to precipitate loss of vertical stability in tokamak plasmas, resulting in vertical displacement events (VDEs). This vertical destabilization can occur due to toroidal current redistributions and/or shape changes resulting from these phenomena. Using a recently introduced method for rapidly reconstructing the two-dimensional toroidal plasma current density profile in real-time, results are presented that demonstrate the specific current distribution changes that occur during ELMs (on KSTAR) and IREs (on MAST-U) that lead to loss of vertical control. The method most efficiently reconstructs the toroidal current density profile by doing so on a basis of principal components of historical profiles. These principal components isolate dominant current profile dynamics, improving interpretability, increasing speed, and reducing dimensionality of the profile computation. On KSTAR, this computation is executed in the real-time plasma control system at a rate of 10 kHz (limited by available CPU cycle times), allowing the current profile evolution to be assessed at several times over the course of each ELM event. Further, by incorporating the reconstructions into a novel vertical stability metric, the contribution of specific current profile dynamics to the loss of vertical stability can be assessed in real-time for VDE avoidance and improved understanding of the causal relationship between three-dimensional MHD phenomena and VDEs. The success of this method in approximating toroidal current density profiles from kinetic equilibrium reconstructions is also presented ($R^2=0.990$), along with its capability to produce other equilibrium quantities of interest in real-time at high time resolution.

edge-localized modes↗

DOE OSTI2021

Seismic Spatial Gradients and Machine Learning-Based Classifiers for Explosion Monitoring (LDRD 218327)

This final report summarizes the work completed under the Laboratory Directed Research and Development (LDRD) project “Seismic Spatial Gradients as a Machine Learning-Based Classifier for Explosion Monitoring.” The overarching goal of the project was to explore the efficacy of using machine learning-based classification algorithms where the input data are the spatial gradient of the seismic wavefield collected at a single point on the Earth’s surface. The methods that I describe here are in direct contrast to conventional methods of seismic discrimination which typically rely on a spatially extended network of instruments and physics-based wavefield attributes such as, for example, the ratio between $\textit{P}$ and $\textit{S}$ waves. Rather, we use the spatial gradient of the seismic wavefield observed at a single point on the Earth’s surface and data processing approaches inspired by the machine learning community. We tested two algorithms, a neural network and a modified version of principal component analysis termed Spectrally Filtered Principal Component Analysis (SFPCA). To test these algorithms, we first conducted a series of numerical tests using synthetic data and then conducted a small-scale controlled field experiment. The tests using synthetic data showed that both algorithms had high success rates on gradiometric data, even when simulated noise was added to the signal. Furthermore, we found that using seismic spatial gradients increased the performance of our discrimination algorithms when compared to using just the traditional translational motion seismic data. The tests with field data also showed a high degree of discriminative success.

58 GEOSCIENCES↗

DOE OSTI2021

Incorporating historical data and past analyses for improved tensile property prediction of 9% Cr steel

Data-driven analytical clustering and visualization techniques were applied to the dataset of 9% Cr experimental alloy data generated through the eXtremeMAT project. Techniques and results were compared with the resulting clusters obtained through similar analytical techniques on previous and reduced versions of the dataset. The principal components were generated in order to reduce the dimensionality of the complex dataset and to visualize the underlying trends in the data. Partitioning around medoids was performed on the resulting principal components to determine relevant clusters. Domain knowledge labels were further applied to the principal components to compare the labels with the trends identified through the clustering methods. The resulting clusters show the addition of the new data into the dataset, and show where alignment between the domain knowledge labels and partitioning around medoids (PAM) clusters show where the labels are appropriate. The clusters can be used to compare the tensile properties of the alloys, and to reduce the variation in the dataset.

Alloy design, Mechanical Properties, data analysis↗

DOE OSTI2020

Machine Learning Approaches for Nuclear Material Accounting Data from Irradiation and Reprocessing

We are currently exploring data analysis methods for their ability to strengthen the synthesis and evaluation of information generated within domestic and international safeguard regimes. Safeguard data typically includes rich heterogenous datasets amenable to advanced data analytics methods, such as machine learning. We have converted transactional data containing both numerical and categorical attributes from a domestic nuclear material control and accountability (NMC&A) system into a low-dimensional numerical structure via linear principal component analysis. This data representation allows for global structure discovery via cluster analysis, which can characterize the typical behavior of each of the primary types of transaction events. Furthermore, the structure of the top principal components captures the “typical behavior” of the data and is thus amenable to anomaly detection through statistical hypothesis testing. We explored this capability by generating erroneous permutations of the data and computing the Q-residual quantity increase associated with the information loss when these data are projected into the low-dimensional principal component analysis space representative of typical transactions.Future work will focus on identifying data transformations (e.g., graph networks) that more closely align with the inherent structure of these transactions to explain more salient information and disambiguate the underlying nuclear process—in this case, irradiation and reprocessing—from artifacts of NMC&A system transactional record keeping data.

Drescher, Adam↗

DOE OSTI2022

Functional Data Analysis for Extracting the Intrinsic Dimensionality of Spectra: Application to Chemical Homogeneity in the Open Cluster M67

High-resolution spectroscopic surveys of the Milky Way have entered the Big Data regime and have opened avenues for solving outstanding questions in Galactic archeology. However, exploiting their full potential is limited by complex systematics, whose characterization has not received much attention in modern spectroscopic analyses. In this work, we present a novel method to disentangle the component of spectral data space intrinsic to the stars from that due to systematics. Using functional principal component analysis on a sample of 18,933 giant spectra from APOGEE, we find that the intrinsic structure above the level of observational uncertainties requires ≈10 functional principal components (FPCs). Our FPCs can reduce the dimensionality of spectra, remove systematics, and impute masked wavelengths, thereby enabling accurate studies of stellar populations. To demonstrate the applicability of our FPCs, we use them to infer stellar parameters and abundances of 28 giants in the open cluster M67. We employ Sequential Neural Likelihood, a simulation-based Bayesian inference method that learns likelihood functions using neural density estimators, to incorporate non-Gaussian effects in spectral likelihoods. By hierarchically combining the inferred abundances, we limit the spread of the following elements in M67: Fe ≲ 0.02 dex; C ≲ 0.03 dex; O, Mg, Si, Ni ≲ 0.04 dex; Ca ≲ 0.05 dex; N, Al ≲ 0.07 dex (at 68% confidence). Our constraints suggest a lack of self-pollution by core-collapse supernovae in M67, which has promising implications for the future of chemical tagging to understand the star formation history and dynamical evolution of the Milky Way.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Quantum mixed state compiling

The task of learning a quantum circuit to prepare a given mixed state is a fundamental quantum subroutine. We present a variational quantum algorithm (VQA) to learn mixed states which is suitable for near-term hardware. Our algorithm represents a generalization of previous VQAs that aimed at learning preparation circuits for pure states. We consider two different ansätze for compiling the target state; the first is based on learning a purification of the state and the second on representing it as a convex combination of pure states. In both cases, the resources required to store and manipulate the compiled state grow with the rank of the approximation. Thus, by learning a lower rank approximation of the target state, our algorithm provides a means of compressing a state for more efficient processing. As a byproduct of our algorithm, one effectively learns the principal components of the target state, and hence our algorithm further provides a new method for principal component analysis. We investigate the efficacy of our algorithm through extensive numerical implementations, showing that typical random states and thermal states of many body systems may be learnt this way. Additionally, we demonstrate on quantum hardware how our algorithm can be used to study hardware noise-induced states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Uncovering electronic and geometric descriptors of chemical activity for metal alloys and oxides using unsupervised machine learning

Here, we show that unsupervised machine learning (ML) using principal component analysis (PCA) provides a straightforward pathway for developing accurate and interpretable electronic-structure descriptors of the chemical and catalytic properties of materials. We demonstrate the approach by finding chemisorption descriptors for metal alloys and surface oxygens on metals and metal oxides. In both cases, the principal component (PC) descriptors yield ML models that predict the material’s chemical properties with competitive accuracy compared to ML models built using established descriptors. Importantly, interpreting the electronic-structure patterns captured by each PC descriptor via signal reconstruction suggests potential design motifs for future electronic-structure descriptor design and allows us to identify links between a material’s geometric and catalytic properties. Ultimately, we show that the unsupervised ML approach provides a route to find electronic-structure descriptors of the catalytic properties of materials that readily connect to geometric structure and composition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Predicting non-linear stress–strain response of mesostructured cellular materials using supervised autoencoder

Recent breakthroughs in advanced manufacturing capabilities have made it possible to design and print sophisticated topologies of cellular structures using diverse engineering materials such as metals, polymers, and ceramics. In these architectured materials, it is often desirable to tailor the mechanical properties by altering the unit cell topology. This necessitates an in-depth understanding of how the topology of the unit cell structure affects the macroscopic behavior of the material in both the linear and the non-linear regimes encountered under large compression. Here, we have developed a machine learning (ML) approach capable of accelerating the prediction of the stress–strain response of a polymer-based cellular structure under uniaxial confined compression. As part of generating the training data for ML, 60,000 mesostructures were generated using a relatively novel approach based on cellular automata, and their corresponding stress–strain responses were obtained from the finite element simulations. Principal component analysis (PCA) was used to reduce the dimensionality of the stress–strain curves. With only 20 principal components, PCA captured 99.89% of the variance in the stress–strain curves while reducing the dimensionality by 5X. ML using supervised autoencoder was able to successfully speed up the prediction of the non-linear stress–strain response of a unit cell by up to 4600X. The proposed method can serve as an efficient data generation tool and a rapid means for predicting the structure–property relationship through accelerated forward modeling of cellular materials under compaction, in cases where the macroscopic stress–strain response is governed by the unit-cell topology.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems

Multipole moments are the first-order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory prediction of molecular multipole moments thus characterizes errors in modeling the electron density itself, as well as the performance in describing molecules interacting with external electric fields. However, only the lowest non-zero moment is translationally invariant, making the higher-order moments origin-dependent. Therefore, instead of using the 3 × 3 quadrupole moment matrix, we utilize the translationally invariant 3 × 3 matrix of second cumulants (or spatial variances) of the electron density as the quantity of interest (denoted by K). The principal components of K are the square of the spatial extent of the electron density along each axis. A benchmark dataset of the principal components of K for 100 small molecules at the coupled cluster singles and doubles with perturbative triples at the complete basis set limit is developed, resulting in 213 independent K components. The performance of 47 popular and recent density functionals is assessed against this Var213 dataset. Several functionals, especially double hybrids, and also SCAN and SCAN0 predict reliable second cumulants, although some modern, empirically parameterized functionals yield more disappointing performance. The H, Li, and Be atoms, in particular, are challenging for nearly all methods, indicating that future functional development could benefit from the inclusion of their density information in training or testing protocols.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

A bi-level data-driven framework for fault-detection and diagnosis of HVAC systems

Long-term operation of heating, ventilation, and air conditioning (HVAC) systems will eventually lead to a range of HVAC system failures, resulting in excessive energy consumption and maintenance costs. Here, to avoid HVAC malfunctioning, fault detection diagnostic (FDD) is utilized as a common practice. Machine learning methods have lately received considerable interest for FDD analysis of HVAC systems due to their high detection accuracy. Meanwhile, HVAC malfunctions are regarded as rare occurrences, hence normal operating data samples are much more accessible than data samples in faulty and malfunctioning conditions. The dominating frequency of normal operation in HVAC datasets has also led to heavily biased classification algorithms within the literature. Moreover, the focus of previous literature has been on increasing the accuracy of the models which leads to a high number of false positives (misleading alarms) in the system. In order to enhance the performance of diagnostic procedures and fill the mentioned gaps, this study proposes a novel data-driven framework. A bi-level machine learning framework is developed for diagnosing faults in air handling units (AHUs) and rooftop units (RTUs) based on principal component analysis (PCA), time series anomaly detection, and random forest (RF). It is shown that PCA can reduce the dataset dimension with one principal component accounting for 95% of data variance. Also, the random forest could classify the faults with 89% precision for single-zone AHU, 85% precision for RTU, and 79% for multi-zone AHU. By proposing this framework, three persistent challenges are addressed: (I) minimizing false positives; (II) accounting for data imbalance; and (III) normal condition monitoring of equipment.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Correlations between Texture Profile Analysis and Sensory Evaluation of Cured Largemouth Bass Meat (Micropterus salmoides)

Texture is an important factor in evaluating the quality of aquatic products. To evaluate the texture properties of cured large mouth bass, edible sodium chloride (0, 1.0, 2.0, and 3.0%) was smeared to the bass meat. Texture profile analysis (TPA) and sensory evaluation were performed to evaluate the quality of the cured samples, and the correlations of the indexes in the two methods were analyzed. Two principal components were obtained from the TPA indexes and sensory evaluation indexes, and the cumulative variance contribution rates were 73.87% and 72.99%, respectively. Results from the principal component analysis showed that the main indicators that affected the TPA were gumminess and springiness, while those that affected sensory evaluation were chewiness and adhesiveness. The TPA index and sensory evaluation could be effectively improved when the sodium chloride added to the bass meat was 1%. In the correlation analysis, sensory springiness was negatively correlated with TPA hardness ( P < 0.05 , r = −0.553) but positively correlated with TPA chewiness ( P < 0.05 , r = 0.596). After stepwise regression analysis, the prediction equation between the sensory springiness and TPA hardness was obtained as SSp=5.770−0.002Ha. These results provide a basis for predicting the quality of large mouth bass cured products.

Li, Meijin↗

DOE OSTI2025

Investigating lab-scaled offshore wind aerodynamic testing failure and developing solutions for early anomaly detections

As offshore wind systems become more complex, the risk of human error or equipment malfunction increases during experimental testing. This study investigates a lab-scale incident involving a 1 : 50 scale 5 MW wind turbine, where a generator failure led to rotor overspeed and a blade–tower strike. To improve early fault detection, we propose a data-driven method based on multivariate long short-term memory (LSTM) models. High-frequency measurements are projected onto principal components, and anomalies are identified using reconstruction error and its time derivative. Two models are trained on different healthy datasets and tested using single- and multi-principal component (1PC and MPC) variations. Results show that combining both error and error derivative improves detection accuracy. The 1PC model detects faults faster, has a higher recall rate, and achieves a 43 % improvement in anomaly detection accuracy, while the MPC model yields higher precision. This approach provides a simple and effective tool for early anomaly detection in lab-scale experiments, helping to reduce the risk of future failures during the testing of new technologies.

17 WIND ENERGY↗

DOE OSTI2020

Leveraging Machine Learning Capabilities for the Characterization of Irradiated Uranium: A Case Study of Analysis Methods for Nuclear Safeguards and Nuclear Forensics

Nondestructively determining the initial enrichment of irradiated uranium is a complex and laborious multivariable problem due to the presence of fission products. This work demonstrates the capabilities of machine learning to analyze gamma-ray spectral data to determine initial enrichment without knowledge of the decay time of the sample. The approach developed is agnostic to the particular scenario and is applicable to a wide variety of applications in nuclear forensics and nuclear safeguards. We irradiated 5 mg uranium standard reference materials at discrete enrichment values ranging from 0.02% to 97% 235 U (weight percent) in UT Austin’s Nuclear Engineering Teaching Laboratory TRIGA Mark II 1.1 MW research reactor, allowed each to decay for 8 hours, and then measured each sample via gamma-ray spectrometry for 50 hours post-irradiation yielding 1,400 individual gamma-ray spectra discretized into 8,192 energy bins. We then trained decision trees models to analyze individual gamma-ray spectra and estimate the associated initial enrichment without knowledge of the time since end of irradiation. We evaluated the performance of the models with a reserved test set not used for training or calibrating the model. A decision tree model constructed with this procedure achieved a mean absolute error in initial enrichment determination of 2.3% (weight percent 235 U). Next, we implemented a principal component analysis pre-processing routine of the gamma-ray spectrometry data to reduce the dimensionality of the dataset from 8,192 channels in the spectrum to 10 principal components while retaining over 99% of the inherent variance in the data. Decision tree models constructed with these data demonstrated decreased mean absolute error in enrichment determination, reduced computational time, and decreased complexity. A single decision tree model constructed with this procedure achieved a mean absolute error in initial enrichment determination of 0.05% (weight percent 235 U). Furthermore, we analyzed these models with learning curves to ensure that overfitting did not occur. The capabilities provided by these models can be naturally extended to other application-focused measurements in the fields of nuclear safeguards, nuclear forensics, and nuclear non-proliferation.

Drescher, Adam↗